(2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide

C32H52N2O — CID 154964506

IUPAC(2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/CN(CCNC1C2CC3CC(C2)CC1C3)C(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H52N2O/c1-23(2)9-7-11-25(5)13-15-34(31(35)17-26(6)12-8-10-24(3)4)16-14-33-32-29-19-27-18-28(21-29)22-30(32)20-27/h9-10,13,17,27-30,32-33H,7-8,11-12,14-16,18-22H2,1-6H3/b25-13+,26-17+
InChIKeyKOQWHPXXFRNFBU-OBBBYGSZSA-N
MW480.78 g/mol
LogP7.61
Rot. Bonds13

About (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide

(2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide (PubChem CID 154964506) has the molecular formula C32H52N2O and a molecular weight of 480.78 g/mol. Its IUPAC name is (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
PubChem CID154964506
Molecular FormulaC32H52N2O
Molecular Weight480.78 g/mol
Exact Mass480.41
IUPAC Name(2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/CN(CCNC1C2CC3CC(C2)CC1C3)C(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H52N2O/c1-23(2)9-7-11-25(5)13-15-34(31(35)17-26(6)12-8-10-24(3)4)16-14-33-32-29-19-27-18-28(21-29)22-30(32)20-27/h9-10,13,17,27-30,32-33H,7-8,11-12,14-16,18-22H2,1-6H3/b25-13+,26-17+
InChIKeyKOQWHPXXFRNFBU-OBBBYGSZSA-N
XLogP7.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide?
The IUPAC name of (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide (CID 154964506) is (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide.
What is the SMILES notation for (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide?
The canonical SMILES for (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide is CC(C)=CCC/C(C)=C/CN(CCNC1C2CC3CC(C2)CC1C3)C(=O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide?
The InChIKey is KOQWHPXXFRNFBU-OBBBYGSZSA-N. The full InChI is InChI=1S/C32H52N2O/c1-23(2)9-7-11-25(5)13-15-34(31(35)17-26(6)12-8-10-24(3)4)16-14-33-32-29-19-27-18-28(21-29)22-30(32)20-27/h9-10,13,17,27-30,32-33H,7-8,11-12,14-16,18-22H2,1-6H3/b25-13+,26-17+.
What are the key properties of (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide?
(2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide has a molecular weight of 480.78 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(2-adamantylamino)ethyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide is sourced from PubChem (CID 154964506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).